N-{3-[(3,5-dimethoxyphenyl)(hydroxy)methyl]-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl}acetamide

• ChemBase编号: 223633
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: C1(C(=O)N(c2c1cccc2)C)(C(c1cc(cc(c1)OC)OC)O)NC(=O)C
• Canonical SMILES: COc1cc(cc(c1)OC)C(C1(NC(=O)C)c2ccccc2N(C1=O)C)O
• InChI: InChI=1S/C20H22N2O5/c1-12(23)21-20(16-7-5-6-8-17(16)22(2)19(20)25)18(24)13-9-14(26-3)11-15(10-13)27-4/h5-11,18,24H,1-4H3,(H,21,23)
• InChIKey: QXTVBQDGUVCAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3,5-dimethoxyphenyl)(hydroxy)methyl]-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl}acetamide
• IUPAC传统名: N-{3-[(3,5-dimethoxyphenyl)(hydroxy)methyl]-1-methyl-2-oxoindol-3-yl}acetamide

登记号

• PubChem SID: 164279543
• PubChem CID: 49652375

理论计算性质

• Acid pKa: 11.415144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7876757
• LogD (pH = 7.4): 0.78763896
• Log P: 0.78767616
• 摩尔折射率: 98.6065 cm^3
• 极化性: 38.318474 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds